(4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C17H25ClN4O — CID 75378808

IUPAC(4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCC(C)N1C2CCC1CN(C(=O)c1n[nH]c(C3CC3)c1Cl)CC2
InChIInChI=1S/C17H25ClN4O/c1-10(2)22-12-5-6-13(22)9-21(8-7-12)17(23)16-14(18)15(19-20-16)11-3-4-11/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyPAKDFGYFFMVMOI-UHFFFAOYSA-N
MW336.87 g/mol
LogP3.03
Rot. Bonds3

About (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 75378808) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID75378808
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name(4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCC(C)N1C2CCC1CN(C(=O)c1n[nH]c(C3CC3)c1Cl)CC2
InChIInChI=1S/C17H25ClN4O/c1-10(2)22-12-5-6-13(22)9-21(8-7-12)17(23)16-14(18)15(19-20-16)11-3-4-11/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyPAKDFGYFFMVMOI-UHFFFAOYSA-N
XLogP3.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 75378808) is (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CC(C)N1C2CCC1CN(C(=O)c1n[nH]c(C3CC3)c1Cl)CC2.
What is the InChIKey of (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is PAKDFGYFFMVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-10(2)22-12-5-6-13(22)9-21(8-7-12)17(23)16-14(18)15(19-20-16)11-3-4-11/h10-13H,3-9H2,1-2H3,(H,19,20).
What are the key properties of (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 336.87 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-cyclopropyl-1H-pyrazol-3-yl)-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 75378808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).