N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide

C22H37N5O — CID 25225213

IUPACN-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc(CNCCCN)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H37N5O/c1-15(2)27-20(9-19(26-27)13-24-5-3-4-23)21(28)25-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,15-18,24H,3-8,10-14,23H2,1-2H3,(H,25,28)
InChIKeyONTWMRBKJCMGIW-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.85
Rot. Bonds9

About N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide

N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 25225213) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID25225213
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc(CNCCCN)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H37N5O/c1-15(2)27-20(9-19(26-27)13-24-5-3-4-23)21(28)25-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,15-18,24H,3-8,10-14,23H2,1-2H3,(H,25,28)
InChIKeyONTWMRBKJCMGIW-UHFFFAOYSA-N
XLogP2.85
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 25225213) is N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1nc(CNCCCN)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is ONTWMRBKJCMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-15(2)27-20(9-19(26-27)13-24-5-3-4-23)21(28)25-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,15-18,24H,3-8,10-14,23H2,1-2H3,(H,25,28).
What are the key properties of N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide?
N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 25225213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).