4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one

C22H35N5O2 — CID 56757039

IUPAC4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(N2CCCC(C(=O)N3CCCC3)C2)CC1
InChIInChI=1S/C22H35N5O2/c28-21(7-3-5-18-15-23-24-16-18)25-13-8-20(9-14-25)27-12-4-6-19(17-27)22(29)26-10-1-2-11-26/h15-16,19-20H,1-14,17H2,(H,23,24)
InChIKeyWIPBRWYJVSTMCU-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.06
Rot. Bonds6

About 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one

4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 56757039) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
PubChem CID56757039
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(N2CCCC(C(=O)N3CCCC3)C2)CC1
InChIInChI=1S/C22H35N5O2/c28-21(7-3-5-18-15-23-24-16-18)25-13-8-20(9-14-25)27-12-4-6-19(17-27)22(29)26-10-1-2-11-26/h15-16,19-20H,1-14,17H2,(H,23,24)
InChIKeyWIPBRWYJVSTMCU-UHFFFAOYSA-N
XLogP2.06
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
CID 24790680
1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72860342
[(3S*,5R*)-1-[4-(1H-pyrazol-4-yl)butanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol
CID 72927888
1-[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 25381889
(3R*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-amine
CID 72849771
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72851912
N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
CID 72866841
4-(1H-Pyrazol-4-YL)-N-{2-[(2S)-pyrrolidin-2-YL]ethyl}butanamide
CID 74247815
N-[2-[(2R)-1-cyclopentylpiperidin-2-yl]ethyl]-3-(1H-pyrazol-4-yl)propanamide
CID 125162490
N-cyclohexyl-N-(cyclopropylmethyl)-3-(1H-pyrazol-4-yl)propanamide
CID 132425753
7-(Cyclobutylmethyl)-2-[3-(1H-pyrazol-4-YL)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45205270
N-isopropyl-1'-[4-(1H-pyrazol-4-yl)butanoyl]-1,4'-bipiperidine-4-carboxamide
CID 56744883

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one (CID 56757039) is 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one is O=C(CCCc1cn[nH]c1)N1CCC(N2CCCC(C(=O)N3CCCC3)C2)CC1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is WIPBRWYJVSTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c28-21(7-3-5-18-15-23-24-16-18)25-13-8-20(9-14-25)27-12-4-6-19(17-27)22(29)26-10-1-2-11-26/h15-16,19-20H,1-14,17H2,(H,23,24).
What are the key properties of 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one?
4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 401.56 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-1-[4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56757039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).