N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide

C19H21ClF2N4OS — CID 86700564

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide
SMILESO=C(CCSCC1CC1(F)F)N(CC1CC1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C19H21ClF2N4OS/c20-18-16(11-26(24-18)15-2-1-6-23-9-15)25(10-13-3-4-13)17(27)5-7-28-12-14-8-19(14,21)22/h1-2,6,9,11,13-14H,3-5,7-8,10,12H2
InChIKeyXRCFJPMAINNFCL-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.44
Rot. Bonds9

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide (PubChem CID 86700564) has the molecular formula C19H21ClF2N4OS and a molecular weight of 426.92 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide
PubChem CID86700564
Molecular FormulaC19H21ClF2N4OS
Molecular Weight426.92 g/mol
Exact Mass426.11
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide
SMILESO=C(CCSCC1CC1(F)F)N(CC1CC1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C19H21ClF2N4OS/c20-18-16(11-26(24-18)15-2-1-6-23-9-15)25(10-13-3-4-13)17(27)5-7-28-12-14-8-19(14,21)22/h1-2,6,9,11,13-14H,3-5,7-8,10,12H2
InChIKeyXRCFJPMAINNFCL-UHFFFAOYSA-N
XLogP4.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.44
H-Bond Donors ≤ 50
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-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide (CID 86700564) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide is O=C(CCSCC1CC1(F)F)N(CC1CC1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
The InChIKey is XRCFJPMAINNFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4OS/c20-18-16(11-26(24-18)15-2-1-6-23-9-15)25(10-13-3-4-13)17(27)5-7-28-12-14-8-19(14,21)22/h1-2,6,9,11,13-14H,3-5,7-8,10,12H2.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide has a molecular weight of 426.92 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide is sourced from PubChem (CID 86700564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).