formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone

C22H27N7O4 — CID 171707050

IUPACformic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCc2c(C(=O)N3CCCC(Cn4ccnc4)C3)n[nH]c2C1.O=CO
InChIInChI=1S/C21H25N7O2.CH2O2/c29-20(16-3-5-22-10-16)28-8-4-17-18(13-28)24-25-19(17)21(30)27-7-1-2-15(12-27)11-26-9-6-23-14-26;2-1-3/h3,5-6,9-10,14-15,22H,1-2,4,7-8,11-13H2,(H,24,25);1H,(H,2,3)
InChIKeyMZXUHVAHGJBYHS-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.39
Rot. Bonds4

About formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone

formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 171707050) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Nameformic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID171707050
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Nameformic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCc2c(C(=O)N3CCCC(Cn4ccnc4)C3)n[nH]c2C1.O=CO
InChIInChI=1S/C21H25N7O2.CH2O2/c29-20(16-3-5-22-10-16)28-8-4-17-18(13-28)24-25-19(17)21(30)27-7-1-2-15(12-27)11-26-9-6-23-14-26;2-1-3/h3,5-6,9-10,14-15,22H,1-2,4,7-8,11-13H2,(H,24,25);1H,(H,2,3)
InChIKeyMZXUHVAHGJBYHS-UHFFFAOYSA-N
XLogP1.39
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(3-methylfuran-2-yl)methanone
CID 166616395
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126431232
N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid
CID 154907685
formic acid;N-(3-imidazol-1-ylpropyl)-6-(2-pyrazol-1-ylacetyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 171710463
[6-(azepan-1-yl)-3-pyridinyl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 45228830
[6-(2-hydroxyethylamino)-3-pyridinyl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 56748072
N-(3-imidazol-1-ylpropyl)-6-(1,3-oxazole-4-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166621792
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56757255
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95225853
[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 97116810
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methanone
CID 57404825
[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 110244283

Frequently Asked Questions

What is the IUPAC name of formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone (CID 171707050) is formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCc2c(C(=O)N3CCCC(Cn4ccnc4)C3)n[nH]c2C1.O=CO.
What is the InChIKey of formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is MZXUHVAHGJBYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2.CH2O2/c29-20(16-3-5-22-10-16)28-8-4-17-18(13-28)24-25-19(17)21(30)27-7-1-2-15(12-27)11-26-9-6-23-14-26;2-1-3/h3,5-6,9-10,14-15,22H,1-2,4,7-8,11-13H2,(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone?
formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 453.50 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 171707050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).