(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C14H22ClN5O — CID 77092006

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCC(CN3CCCC3)CC2)c1Cl
InChIInChI=1S/C14H22ClN5O/c15-11-12(17-18-13(11)16)14(21)20-7-3-10(4-8-20)9-19-5-1-2-6-19/h10H,1-9H2,(H3,16,17,18)
InChIKeyZHMBBPLEIIPMLL-UHFFFAOYSA-N
MW311.82 g/mol
LogP1.59
Rot. Bonds3

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 77092006) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID77092006
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCC(CN3CCCC3)CC2)c1Cl
InChIInChI=1S/C14H22ClN5O/c15-11-12(17-18-13(11)16)14(21)20-7-3-10(4-8-20)9-19-5-1-2-6-19/h10H,1-9H2,(H3,16,17,18)
InChIKeyZHMBBPLEIIPMLL-UHFFFAOYSA-N
XLogP1.59
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 77092006) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is Nc1n[nH]c(C(=O)N2CCC(CN3CCCC3)CC2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ZHMBBPLEIIPMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c15-11-12(17-18-13(11)16)14(21)20-7-3-10(4-8-20)9-19-5-1-2-6-19/h10H,1-9H2,(H3,16,17,18).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 311.82 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 77092006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).