N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide

C22H28N4O2 — CID 118304316

IUPACN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2NC2CCOCC2)c1
InChIInChI=1S/C22H28N4O2/c27-22(25-19-12-23-26(14-19)13-15-4-5-15)17-3-1-2-16(10-17)20-11-21(20)24-18-6-8-28-9-7-18/h1-3,10,12,14-15,18,20-21,24H,4-9,11,13H2,(H,25,27)/t20-,21+/m0/s1
InChIKeyHHXFNJOJOJTTAR-LEWJYISDSA-N
MW380.49 g/mol
LogP3.17
Rot. Bonds7

About N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide (PubChem CID 118304316) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
PubChem CID118304316
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2NC2CCOCC2)c1
InChIInChI=1S/C22H28N4O2/c27-22(25-19-12-23-26(14-19)13-15-4-5-15)17-3-1-2-16(10-17)20-11-21(20)24-18-6-8-28-9-7-18/h1-3,10,12,14-15,18,20-21,24H,4-9,11,13H2,(H,25,27)/t20-,21+/m0/s1
InChIKeyHHXFNJOJOJTTAR-LEWJYISDSA-N
XLogP3.17
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
3-(2-aminocyclopropyl)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 118304860
cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118304410
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622120
N-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 95749448
3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118305160
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
The IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide (CID 118304316) is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide is O=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2NC2CCOCC2)c1.
What is the InChIKey of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
The InChIKey is HHXFNJOJOJTTAR-LEWJYISDSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-22(25-19-12-23-26(14-19)13-15-4-5-15)17-3-1-2-16(10-17)20-11-21(20)24-18-6-8-28-9-7-18/h1-3,10,12,14-15,18,20-21,24H,4-9,11,13H2,(H,25,27)/t20-,21+/m0/s1.
What are the key properties of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide?
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide has a molecular weight of 380.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide is sourced from PubChem (CID 118304316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).